CAS RN: 887978-71-4
1-(3-CHLOROPHENYL)-4-OXOCYCLOHEXANECARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250526 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-200510
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 5g, 1g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
887978-71-4 / 1-(3-chlorophenyl)-4-oxocyclohexane-1-carboxylic acid
Basic Information
CAS
887978-71-4
Multi CAS
No
Molecular Formula
C13H13CLO3
Molecular Weight
252.690000
Exact Mass
252.055322
InChI
InChI=1S/C13H13ClO3/c14-10-3-1-2-9(8-10)13(12(16)17)6-4-11(15)5-7-13/h1-3,8H,4-7H2,(H,16,17)
InChIKey
RTHQIXYCYJHTTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.24
TPSA
54.37
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2
Consensus LogP
2.43
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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